N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide

C24H18F3N3O2S — CID 4080808

About N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide

N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide (PubChem CID 4080808) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
• PubChem CID: 4080808
• Molecular Formula: C24H18F3N3O2S
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.11
• IUPAC Name: N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc3c(=O)n(-c4cccc(C(F)(F)F)c4)c(=S)[nH]c3c2)cc1C
• InChI: InChI=1S/C24H18F3N3O2S/c1-13-6-8-17(10-14(13)2)28-21(31)15-7-9-19-20(11-15)29-23(33)30(22(19)32)18-5-3-4-16(12-18)24(25,26)27/h3-12H,1-2H3,(H,28,31)(H,29,33)
• InChIKey: JVZWIXLYJXEUTR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 66.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?

The IUPAC name of N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide (CID 4080808) is N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide is Cc1ccc(NC(=O)c2ccc3c(=O)n(-c4cccc(C(F)(F)F)c4)c(=S)[nH]c3c2)cc1C.

What is the InChIKey of N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?

The InChIKey is JVZWIXLYJXEUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c1-13-6-8-17(10-14(13)2)28-21(31)15-7-9-19-20(11-15)29-23(33)30(22(19)32)18-5-3-4-16(12-18)24(25,26)27/h3-12H,1-2H3,(H,28,31)(H,29,33).

What are the key properties of N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide?

N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4080808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).